about
InCHlib – interactive cluster heatmap for web applicationsNonpher: computational method for design of hard-to-synthesize structures.Refinement of the AMBER force field for nucleic acids: improving the description of alpha/gamma conformersMolpher: a software framework for systematic chemical space explorationGeometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids.Comparison of intrinsic stacking energies of ten unique dinucleotide steps in A-RNA and B-DNA duplexes. Can we determine correct order of stability by quantum-chemical calculations?Efficient RNA pairwise structure comparison by SETTER method.SETTER: web server for RNA structure comparison.Automatic workflow for the classification of local DNA conformations.MultiSETTER: web server for multiple RNA structure comparison.Multiple 3D RNA Structure Superposition Using Neighbor Joining.Bioinformatic analysis of the protein/DNA interface.The DNA and RNA sugar-phosphate backbone emerges as the key player. An overview of quantum-chemical, structural biology and simulation studies.FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity.Probes &Drugs portal: an interactive, open data resource for chemical biology.DNA conformations and their sequence preferences.Balance of Attraction and Repulsion in Nucleic-Acid Base Stacking: CCSD(T)/Complete-Basis-Set-Limit Calculations on Uracil Dimer and a Comparison with the Force-Field Description.Reference MP2/CBS and CCSD(T) quantum-chemical calculations on stacked adenine dimers. Comparison with DFT-D, MP2.5, SCS(MI)-MP2, M06-2X, CBS(SCS-D) and force field descriptions.Ab initio electronic structure of thymine anions.Valence- and dipole-bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces.A DNA Structural Alphabet Distinguishes Structural Features of DNA Bound to Regulatory Proteins and in the Nucleosome Core Particle.A DNA structural alphabet provides new insight into DNA flexibility.Comment on "The power metric: a new statistically robust enrichment-type metric for virtual screening applications with early recovery capability".Benchmark quantum-chemical calculations on a complete set of rotameric families of the DNA sugar–phosphate backbone and their comparison with modern density functional theoryConformational Energies of DNA Sugar−Phosphate Backbone: Reference QM Calculations and a Comparison with Density Functional Theory and Molecular MechanicsCluster Model for the Ionic Product of Water: Accuracy and Limitations of Common Density Functional MethodsElectron Binding to Nucleic Acid Bases. Experimental and Theoretical Studies. A ReviewComment on “Computational Model for Predicting Experimental RNA and DNA Nearest-Neighbor Free Energy Rankings”Understanding the role of base stacking in nucleic acids. MD and QM analysis of tandem GA base pairs in RNA duplexesFAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes
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P50
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P106
P21
P2456
P31
P496
0000-0003-2577-5163